Article ID Journal Published Year Pages File Type
9770366 Journal of Molecular Structure 2005 8 Pages PDF
Abstract
Multiple negative ion states account for three different positive electron affinities, Ea of c-C4F8 reported in the literature. From published data and a kinetic model the following are obtained: anion neutral partition function ratios; Log[Qan(0)]=−3.2(3), Log[Qan(1)]=0.0(3) and Log[Qan(2)]=0.0(3); electron affinities Ea(0)=1.05(8), Ea(1)=0.66(3) and Ea(2)=0.50(5) eV; activation energies for electron attachment E1(0)=0.25(2), E1(1)=0.02(2) and E1(2)=0.00 eV. The electron affinities correspond to the lowest unoccupied molecular orbitals A2u=−0.75 eV and two degenerate Eu −0.42 eV. Semi-empirical multiconfiguration configuration interaction calculations using the CURES-EC procedure support the Ea. Bond dissociation energies, frequencies and internuclear distances are calculated for the neutral and the anions. Herschbach ionic Morse person empirical curves are calculated with these values and electron impact data.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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